36KU

Tri-complex of Compound 30, KRAS G12D, and CypA

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (C, D)	Peptidyl-prolyl cis-trans isomerase A	polymer	166	18123.6	2	UniProt (P62937)	Homo sapiens (human)	PPIase A,Cyclophilin A,Cyclosporin A-binding protein,Rotamase A
2	C, D (A, B)	GTPase KRas	polymer	170	19394.8	2	UniProt (P01116)	Homo sapiens (human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
3	E (D)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL) PubChem (753)
4	F, K (A, B)	PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER	non-polymer		522.2	2	Chemie (GNP)
5	G, L (A, B)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG) PubChem (888)
6	H, M (A, B)	(2S)-2-{(5S)-7-[(2R,3S)-2-amino-3-cyclopropyl-3-hydroxypropanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-N-[(2S,6S,8S,10R,14S,21M)-21-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-22-ethyl-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]acetamide (non-preferred name)	non-polymer		1118.5	2	Chemie (A1DJ6)
7	I, J, N, O (A, B)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL) PubChem (312)
8	P, Q, R, S (C, D, A, B)	water	water		18.0	1005	Chemie (HOH)

Sequence modifications

C, D: 1 - 165 (UniProt: P62937)

PDB	External Database	Details
Ser 0	-	expression tag

A, B: 1 - 169 (UniProt: P01116)

PDB	External Database	Details
Ser 0	-	expression tag
Asp 12	Gly 12	engineered mutation
Ser 51	Cys 51	conflict
Leu 80	Cys 80	conflict
Ser 118	Cys 118	conflict

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	75036.7
Non-Polymers*	Number of molecules	11
	Total formula weight	3563.8
All*	Total formula weight	78600.5

*Water molecules are not included.